N-[[5-(dimethylamino)-2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide

C26H27F6N7O3 — CID 156721475

IUPACN-[[5-(dimethylamino)-2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC1CN(C(=O)c2ccc(-n3nc(N(C)C)nc3CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2)CC(C)O1
InChIInChI=1S/C26H27F6N7O3/c1-14-12-38(13-15(2)42-14)23(41)16-5-6-20(33-10-16)39-21(35-24(36-39)37(3)4)11-34-22(40)17-7-18(25(27,28)29)9-19(8-17)26(30,31)32/h5-10,14-15H,11-13H2,1-4H3,(H,34,40)
InChIKeyDQRLDCRWEHQATG-UHFFFAOYSA-N
MW599.54 g/mol
LogP3.95
Rot. Bonds6

About N-[[5-(dimethylamino)-2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide

N-[[5-(dimethylamino)-2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 156721475) has the molecular formula C26H27F6N7O3 and a molecular weight of 599.54 g/mol. Its IUPAC name is N-[[5-(dimethylamino)-2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[5-(dimethylamino)-2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID156721475
Molecular FormulaC26H27F6N7O3
Molecular Weight599.54 g/mol
Exact Mass599.21
IUPAC NameN-[[5-(dimethylamino)-2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC1CN(C(=O)c2ccc(-n3nc(N(C)C)nc3CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2)CC(C)O1
InChIInChI=1S/C26H27F6N7O3/c1-14-12-38(13-15(2)42-14)23(41)16-5-6-20(33-10-16)39-21(35-24(36-39)37(3)4)11-34-22(40)17-7-18(25(27,28)29)9-19(8-17)26(30,31)32/h5-10,14-15H,11-13H2,1-4H3,(H,34,40)
InChIKeyDQRLDCRWEHQATG-UHFFFAOYSA-N
XLogP3.95
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[5-(dimethylamino)-2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide with MolForge

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Related Compounds

3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 167323604
6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-(dimethylamino)-1,2,4-triazol-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 156721444
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 51931215
N-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 156721508
(2,6-dimethylmorpholin-4-yl)-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
CID 46430345
6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-cyclopropyl-N-methylpyridine-3-carboxamide
CID 155586658
3-chloro-N-[(1S)-1-[2-[5-(3-methoxyazetidine-1-carbonyl)-2-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 156742166
3-chloro-5-cyclopropylsulfonyl-N-[1-[2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 156742126
(2,6-dimethylmorpholin-4-yl)-[6-(ethylamino)-3-pyridinyl]methanone
CID 62171862
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[6-(ethylamino)-3-pyridinyl]methanone
CID 104960451
4-tert-butyl-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]benzamide
CID 55710371
5-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685308

Frequently Asked Questions

What is the IUPAC name of N-[[5-(dimethylamino)-2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[[5-(dimethylamino)-2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (CID 156721475) is N-[[5-(dimethylamino)-2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[5-(dimethylamino)-2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[[5-(dimethylamino)-2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is CC1CN(C(=O)c2ccc(-n3nc(N(C)C)nc3CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2)CC(C)O1.
What is the InChIKey of N-[[5-(dimethylamino)-2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is DQRLDCRWEHQATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6N7O3/c1-14-12-38(13-15(2)42-14)23(41)16-5-6-20(33-10-16)39-21(35-24(36-39)37(3)4)11-34-22(40)17-7-18(25(27,28)29)9-19(8-17)26(30,31)32/h5-10,14-15H,11-13H2,1-4H3,(H,34,40).
What are the key properties of N-[[5-(dimethylamino)-2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
N-[[5-(dimethylamino)-2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 599.54 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(dimethylamino)-2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 156721475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).